ID: ALA3637796

Chembl Id: CHEMBL3637796

PubChem CID: 122196531

Max Phase: Preclinical

Molecular Formula: C19H14F3N3OS

Molecular Weight: 389.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc2c(s1)CCCc1cccnc1-2)c1ccccc1C(F)(F)F

Standard InChI:  InChI=1S/C19H14F3N3OS/c20-19(21,22)13-8-2-1-7-12(13)17(26)25-18-24-16-14(27-18)9-3-5-11-6-4-10-23-15(11)16/h1-2,4,6-8,10H,3,5,9H2,(H,24,25,26)

Standard InChI Key:  KLHFYUUEXVAKFY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3637796

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 389.40

Molecular Weight (Monoisotopic): 389.0810

AlogP: 4.96

#Rotatable Bonds: 2

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.13

CX Basic pKa: 1.38

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -1.85

References

1. Rebollo-Lopez, M. J.; Lelièvre, J.; Alvarez-Gomez, D.; Castro-Pichel, J.; Martínez-Jiménez, F.; Papadatos, G.; Kumar, V.; Colmenarejo, G.; Mugumbate, G.; Hurle, M.; Barroso, V.; Young, R. J.; Martinez-Hoyos, M.; González del Río, R.; Bates, R. H.; Lopez-Roman, E. M.; Mendoza-Losana, A.; Brown, J. R.; Alvarez-Ruiz, E.; Marti-Renom, M. A.; Overington, J. P.; Cammack, N.; Ballell, L.; Barros-Aguire, D., . GSK Tres Cantos Follow-up TB Screening Data.,  [10.6019/CHEMBL3637782]

Source

Source(1):

• GSK Tuberculosis Screening